Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …

This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …

We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a
robust and general technique for generating auxiliary basis sets for the density fitting …

This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …

The authors propose a new algorithm,“local K”(LK), for fast evaluation of the exchange Fock
matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The …

This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …

Cholesky decomposition of the atomic two-electron integral matrix has recently been
proposed as a procedure for automated generation of auxiliary basis sets for the density …

The current ability of ab initio models to compute chiroptical properties such as optical
rotatory dispersion and electronic circular dichroism spectra is reviewed. Comparison …